Gaussian 09 GINC-KIMIK2033 CBGUSER 000136949 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.19529999999992 0 1 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7855.inp" -scrdir="/scratch/" chk=000136949.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 12 13 19 5 6 7 8 9 7 20 8 21 22 23 10 24 11 19 14 15 25 26 27 28 29 30 16 31 17 32 18 33 18 34 35 1.4105 1.4494 1.4495 1.1605 1.3949 1.3948 1.395 1.3949 1.4544 1.3948 1.0862 1.3948 1.0863 1.0874 1.0874 1.3575 1.0892 1.4759 1.4294 1.3843 1.3844 1.0951 1.0958 1.0959 1.0958 1.0959 1.0951 1.395 1.0868 1.3949 1.0868 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 12 1 1 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 11 10 10 14 1 1 1 25 25 26 1 1 1 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 13 5 6 6 8 9 9 7 20 20 8 21 21 5 22 22 6 23 23 10 24 24 11 19 19 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 120.4177 120.4225 119.1566 120.0093 119.9898 120.0009 119.995 119.978 120.0269 119.9934 121.8562 118.1466 120.011 121.8722 118.1126 120.0081 120.8462 119.1454 119.9917 120.8553 119.1529 126.9366 113.9995 119.0637 122.5316 119.2821 118.1855 119.2354 119.2303 121.5343 110.7606 111.1581 111.4711 107.4632 109.1381 106.6792 111.1214 111.4945 110.7588 106.6577 107.4818 109.1561 119.2286 121.4788 119.2927 119.2347 121.4763 119.289 120.005 120.0063 119.9887 119.9983 120.0128 119.9889 119.9991 120.006 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A58 A59 2 2 19 19 10 10 1 1 -1 -2 180.1455 estimate D2E/DX2|estimate D2E/DX2 180.0111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 13 13 3 3 3 13 13 13 3 3 3 12 12 12 1 1 6 6 1 1 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 20 20 3 3 21 21 4 4 24 24 9 9 19 19 10 10 15 15 10 10 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 6 5 6 25 26 27 25 26 27 28 29 30 28 29 30 7 20 7 20 8 21 8 21 5 22 5 22 6 23 6 23 10 24 10 24 4 22 4 22 4 23 4 23 11 19 11 19 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 30.0121 -149.9234 -150.6358 29.4287 -79.4435 161.1603 42.2827 101.1963 -18.1999 -137.0775 160.9983 42.1567 -79.6073 -19.6416 -138.4832 99.7529 -179.924 0.8028 0.0115 -179.2617 179.9399 0.7054 0.0044 -179.2301 0.0263 179.817 -179.983 -0.1922 -0.0104 179.85 179.9989 -0.1408 -90.4793 89.3589 89.5114 -90.6503 -0.0268 -179.8211 179.273 -0.5213 -0.005 -179.8677 179.258 -0.6047 179.6837 0.0075 -0.1473 -179.8234 -89.6906 90.3326 89.989 -89.9879 -179.9957 0.0257 -0.0194 -179.998 -179.9996 -0.0174 0.0241 -179.9937 0.0042 -179.9909 179.9833 -0.0118 -0.0135 179.9943 -179.9962 0.0116 0.0058 -179.9971 -179.9991 -0.002 -0.0011 -179.9982 179.9911 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 181 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 9072 LenP2D= 29353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.08D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00283 0.00463 0.00746 0.01218 0.01717 0.01864 0.01938 0.01965 0.02001 0.02024 0.02122 0.02150 0.02155 0.02156 0.02157 0.02158 0.02166 0.02176 0.02190 0.02199 0.02226 0.02242 0.02274 0.02313 0.02510 0.02585 0.07199 0.07297 0.07368 0.07535 0.08043 0.09270 0.15242 0.15721 0.15922 0.15967 0.15988 0.15998 0.16001 0.16003 0.16008 0.16011 0.16040 0.16061 0.16138 0.16159 0.16202 0.16504 0.21569 0.21975 0.22021 0.22251 0.23008 0.23264 0.24192 0.24769 0.24962 0.25046 0.26275 0.27756 0.33551 0.33980 0.34124 0.34150 0.34241 0.34343 0.34422 0.34661 0.34983 0.35098 0.35146 0.35194 0.35222 0.35267 0.35274 0.35301 0.35924 0.36206 0.37123 0.38722 0.40054 0.40866 0.41942 0.42363 0.42570 0.43321 0.44507 0.46272 0.46457 0.46536 0.46893 0.48097 0.48695 0.49662 0.50215 0.52451 0.66252 1.22465 RFO step: Lambda=-3.49799661D-08. 1 2 0.00122800 0.00000096 0.00000069 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.63222 2.77801 2.77938 2.26600 2.71035 2.71285 2.70486 2.70512 2.75047 2.64455 2.06587 2.64414 2.06610 2.07459 2.06435 2.62744 2.07661 2.82400 2.71739 2.69279 2.69157 2.09487 2.08041 2.09490 2.08053 2.09418 2.09431 2.66337 2.07007 2.66523 2.07076 2.67433 2.07107 2.67093 2.07059 2.07010 2.09703 2.09808 2.08807 2.11914 2.11721 2.04683 2.03193 2.04862 2.20263 2.10376 2.10242 2.07700 2.12034 2.09693 2.06591 2.14033 2.07191 2.07095 2.12319 2.09760 2.06240 2.30853 1.97309 2.00151 2.14368 2.12071 2.01861 2.12772 2.09859 2.05686 1.94964 1.90965 1.94965 1.88342 1.88546 1.88367 1.90955 1.94926 1.94981 1.88346 1.88401 1.88541 2.11135 2.09960 2.07180 2.11373 2.08443 2.08501 2.10352 2.08608 2.09347 2.10139 2.08594 2.09586 2.07931 2.10086 2.10297 3.17562 3.13909 0.00368 -3.13742 -3.14106 0.00103 -1.05995 3.13887 1.05420 2.08477 0.00041 -2.08427 3.13890 1.05478 -1.05915 -0.00583 -2.08994 2.07931 -3.14128 0.00048 -0.00016 -3.14159 3.14144 0.00063 0.00033 -3.14049 0.00042 -3.14107 3.13718 -0.00431 -0.00026 3.14118 -3.13653 0.00491 3.11950 -0.00929 -0.02746 3.12694 -0.00022 3.14128 3.14121 -0.00048 -0.00011 -3.14155 3.14072 -0.00073 3.11417 -0.04893 -0.04039 3.07969 -0.31243 2.83596 2.84951 -0.28528 3.12570 -0.04809 -0.02254 3.08686 -3.12910 0.00620 0.01902 -3.12886 0.01058 3.13605 -3.09932 0.02615 -0.00347 3.13748 -3.13877 0.00218 0.00554 3.13591 -3.11986 0.01052 -0.00906 -3.13942 3.13318 0.00282 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00005 -0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00007 0.00003 0.00000 -0.00004 0.00005 0.00004 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0.00006 0.00005 -0.00003 -0.00007 -0.00002 -0.00007 0.00003 0.00008 0.00004 0.00008 0.00002 -0.00005 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00005 -0.00003 -0.00002 0.00002 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 0.00000 -0.00010 -0.00004 -0.00001 0.00006 -0.00003 0.00003 0.00000 0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00008 0.00002 0.00009 -0.00008 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00003 -0.00012 -0.00096 -0.00095 -0.00001 0.00000 0.00044 0.00033 0.00041 -0.00050 -0.00061 -0.00053 0.00114 0.00105 0.00109 0.00208 0.00200 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0.00016 -0.00006 -0.00010 -0.00002 0.00005 -0.00002 -0.00001 0.00009 -0.00009 0.00006 0.00001 0.00008 -0.00002 -0.00004 -0.00011 0.00005 0.00021 -0.00012 -0.00001 -0.00010 -0.00004 0.00005 -0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00001 -0.00004 0.00004 0.00003 -0.00004 0.00001 -0.00005 0.00004 0.00000 -0.00021 0.00005 -0.00163 -0.00152 -0.00057 -0.00046 0.00057 0.00055 0.00062 -0.00048 -0.00050 -0.00043 0.00214 0.00199 0.00197 0.00319 0.00304 0.00302 0.00026 -0.00003 0.00015 -0.00014 -0.00019 -0.00045 -0.00008 -0.00035 0.00011 -0.00001 -0.00006 -0.00018 -0.00003 -0.00006 0.00016 0.00012 -0.00039 -0.00057 -0.00058 -0.00076 -0.00017 -0.00006 0.00011 0.00023 0.00002 0.00005 0.00028 0.00031 -0.00048 -0.00027 -0.00030 -0.00009 0.00010 0.00011 -0.00010 -0.00008 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00010 -0.00003 0.00005 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00003 -0.00008 -0.00005 -0.00001 -0.00004 -0.00005 -0.00008 2.63221 2.77794 2.77931 2.26599 2.71033 2.71283 2.70482 2.70512 2.75044 2.64457 2.06585 2.64416 2.06609 2.07458 2.06435 2.62740 2.07662 2.82392 2.71742 2.69284 2.69159 2.09489 2.08040 2.09490 2.08053 2.09423 2.09428 2.66335 2.07009 2.66521 2.07077 2.67435 2.07107 2.67093 2.07060 2.07009 2.09706 2.09800 2.08812 2.11915 2.11716 2.04687 2.03194 2.04856 2.20267 2.10375 2.10245 2.07699 2.12029 2.09701 2.06589 2.14031 2.07194 2.07094 2.12320 2.09762 2.06237 2.30869 1.97303 2.00141 2.14366 2.12076 2.01859 2.12771 2.09869 2.05677 1.94970 1.90965 1.94973 1.88341 1.88542 1.88356 1.90960 1.94948 1.94969 1.88345 1.88391 1.88537 2.11141 2.09959 2.07175 2.11376 2.08442 2.08499 2.10353 2.08604 2.09350 2.10142 2.08590 2.09587 2.07926 2.10090 2.10297 3.17542 3.13915 0.00205 -3.13894 3.14155 0.00056 -1.05938 3.13942 1.05482 2.08429 -0.00009 -2.08469 3.14104 1.05677 -1.05718 -0.00263 -2.08690 2.08234 -3.14102 0.00045 -0.00001 3.14146 3.14126 0.00018 0.00024 -3.14084 0.00053 -3.14108 3.13712 -0.00449 -0.00029 3.14112 -3.13637 0.00503 3.11912 -0.00986 -0.02803 3.12618 -0.00039 3.14122 3.14132 -0.00025 -0.00009 -3.14150 3.14100 -0.00041 3.11369 -0.04921 -0.04068 3.07960 -0.31233 2.83608 2.84941 -0.28537 3.12569 -0.04805 -0.02256 3.08689 -3.12911 0.00621 0.01903 -3.12884 0.01060 3.13615 -3.09934 0.02620 -0.00346 3.13752 -3.13878 0.00221 0.00554 3.13594 -3.11994 0.01047 -0.00907 -3.13946 3.13313 0.00274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.006634 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205441e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 3 12 13 19 5 6 7 8 9 7 20 8 21 22 23 10 24 11 19 14 15 25 26 27 28 29 30 16 31 17 32 18 33 18 34 35 1.3929 1.4701 1.4708 1.1991 1.4343 1.4356 1.4313 1.4315 1.4555 1.3994 1.0932 1.3992 1.0933 1.0978 1.0924 1.3904 1.0989 1.4944 1.438 1.425 1.4243 1.1086 1.1009 1.1086 1.101 1.1082 1.1083 1.4094 1.0954 1.4104 1.0958 1.4152 1.096 1.4134 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 3 12 1 1 5 7 7 8 3 3 7 3 3 8 4 4 5 4 4 6 4 4 10 9 9 11 10 10 14 1 1 1 25 25 26 1 1 1 28 28 29 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 13 13 5 6 6 8 9 9 7 20 20 8 21 21 5 22 22 6 23 23 10 24 24 11 19 19 14 15 15 25 26 27 26 27 27 28 29 30 29 30 30 16 31 31 17 32 32 18 33 33 18 34 34 17 35 35 120.1507 120.2114 119.6376 121.4179 121.3073 117.2748 116.4208 117.377 126.2015 120.5366 120.4599 119.0034 121.4864 120.1454 118.3681 122.6317 118.7115 118.6568 121.6496 120.1836 118.1668 132.2689 113.0498 114.6778 122.8239 121.5079 115.6576 121.9092 120.2405 117.8492 111.7059 109.4148 111.7067 107.9122 108.029 107.9261 109.4093 111.6845 111.7158 107.9145 107.9458 108.0261 120.9717 120.2982 118.7051 121.1075 119.429 119.4625 120.5228 119.5239 119.9469 120.4005 119.5155 120.084 119.1355 120.3703 120.491 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A58 2 19 10 1 -1 181.9498 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 13 13 3 3 3 13 13 13 3 3 3 12 12 12 1 1 6 6 1 1 5 5 8 8 9 9 7 7 9 9 7 7 8 8 3 3 20 20 3 3 21 21 4 4 24 24 9 9 19 19 10 10 15 15 10 10 14 14 11 11 31 31 11 11 32 32 14 14 33 33 15 15 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 3 12 12 12 12 12 12 13 13 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 6 5 6 25 26 27 25 26 27 28 29 30 28 29 30 7 20 7 20 8 21 8 21 5 22 5 22 6 23 6 23 10 24 10 24 4 22 4 22 4 23 4 23 11 19 11 19 14 15 14 15 16 31 16 31 17 32 17 32 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 0.2106 -179.761 180.0304 0.0587 -60.7306 179.8442 60.4011 119.4486 0.0233 -119.4197 179.8455 60.4344 -60.6849 -0.3338 -119.7449 119.1358 -179.9821 0.0276 -0.0094 180.0003 179.9914 0.036 0.0186 -179.9367 0.0243 -179.9701 179.7472 -0.2472 -0.0148 179.9764 -179.7099 0.2812 178.7344 -0.5321 -1.5731 179.1604 -0.0124 179.982 179.9781 -0.0276 -0.0064 -179.9977 179.9497 -0.0416 178.4288 -2.8037 -2.3141 176.4534 -17.9008 162.4887 163.2649 -16.3456 179.0893 -2.7554 -1.2913 176.8641 -179.2842 0.3553 1.0897 -179.2708 0.6064 179.6823 -177.5778 1.4981 -0.1989 179.7642 -179.8383 0.1248 0.3174 179.6746 -178.7546 0.6026 -0.519 -179.8754 179.5181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434981 0.000000 1.410504 5.300255 0.000000 4.200290 3.668041 2.789786 0.000000 2.429652 4.950043 1.394870 2.416163 0.000000 2.429388 4.935925 1.394842 2.415910 2.415972 0.000000 3.705221 4.145091 2.415853 1.395021 1.394810 2.789575 0.000000 3.705219 4.128602 2.416077 1.394920 2.789951 1.394849 2.416099 0.000000 5.654643 3.463598 4.244140 1.454354 3.746677 3.746910 2.467537 2.468057 0.000000 6.560563 2.589901 5.174958 2.516088 4.657118 4.652650 3.385774 3.379845 1.357484 0.000000 8.001014 3.533990 6.603331 3.865754 6.036519 6.036461 4.702061 4.702124 2.485133 1.475901 0.000000 1.449428 6.870713 2.482046 5.089822 2.912643 3.702656 4.284265 4.856245 6.509301 7.300252 8.749355 0.000000 1.449486 7.460265 2.482155 5.090280 3.705459 2.909747 4.858449 4.282682 6.510055 7.480325 8.886578 2.499798 0.000000 8.743769 4.248526 7.359133 4.666030 6.567600 6.999140 5.190456 5.726862 3.325648 2.467828 1.384282 9.348862 9.745501 0.000000 8.753549 4.248622 7.368407 4.672970 7.006374 6.577998 5.732430 5.200234 3.330299 2.467842 1.384373 9.635219 9.480681 2.416045 0.000000 10.107896 5.422608 8.714876 5.983626 7.935155 8.298139 6.549373 6.984846 4.587625 3.746952 2.397503 10.736605 11.073369 1.394975 2.789731 0.000000 10.116285 5.422697 8.722639 5.988980 8.301889 7.946085 6.986647 6.559944 4.590950 3.746948 2.397587 10.986779 10.840961 2.789865 1.394892 2.415987 0.000000 10.729014 5.923063 9.322675 6.546103 8.709760 8.714068 7.336883 7.342062 5.104364 4.244333 2.768432 11.485984 11.571287 2.416101 2.416034 1.394828 1.394927 0.000000 6.360878 1.160546 5.082247 2.931774 4.644236 4.633862 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15900 0.83130 0.80037 0.69426 0.93637 0.92845 1.25512 0.07221 0.04273 0.45933 1.16036 0.82966 0.94808 0.73652 0.84816 0.90574 0.98715 0.20316 0.19584 0.17493 1.17438 0.81405 0.76688 0.29414 0.83382 0.91183 0.84621 -0.09746 -0.02175 0.02043 1.17422 0.81394 0.75111 0.38609 0.90500 0.89124 0.86218 -0.13429 -0.07603 0.05831 1.17428 0.81404 0.74806 0.51819 0.92854 0.89686 0.83060 0.06172 0.18636 0.19999 1.17428 0.81404 0.74814 0.51875 0.92607 0.89487 0.83511 0.05669 0.17528 0.21480 1.17436 0.81396 0.75050 0.55162 0.92704 0.87406 0.82828 0.09139 0.17310 0.22656 1.17436 0.81396 0.75060 0.55083 0.92779 0.88024 0.82132 0.09072 0.20092 0.19976 1.17441 0.81384 0.75938 0.54275 0.93309 0.79593 0.87249 0.05503 0.22546 0.21342 1.17430 0.81393 0.75378 0.38190 0.93713 0.84080 0.85750 -0.13966 0.13158 0.02119 1.17429 0.81382 0.75499 0.41827 0.89905 0.89372 0.84596 -0.11874 -0.05357 0.07697 1.17422 0.81440 0.73462 0.69585 0.92299 0.82857 0.95430 0.21046 0.12004 0.21106 1.17422 0.81439 0.73465 0.69529 0.90218 0.85065 0.95267 0.19301 0.13857 0.21228 1.17435 0.81397 0.75357 0.53099 0.92597 0.88601 0.82541 0.07820 0.20802 0.19716 1.17435 0.81397 0.75359 0.53076 0.92580 0.88154 0.83006 0.07722 0.18113 0.22504 1.17438 0.81411 0.75698 0.50501 0.92171 0.87905 0.82352 0.02015 0.12522 0.20420 1.17438 0.81411 0.75697 0.50509 0.92188 0.88371 0.81865 0.02129 0.15973 0.16848 1.17438 0.81413 0.75633 0.51743 0.94098 0.86763 0.81593 0.15056 0.05796 0.14696 1.17456 0.81351 0.78109 0.33679 0.80707 0.85192 0.90099 0.22776 0.19223 0.18065 0.52004 0.24032 0.52003 0.23981 0.51994 0.23962 0.51994 0.23932 0.51676 0.22090 0.51913 0.26016 0.51583 0.25707 0.51499 0.23905 0.51587 0.25694 0.51548 0.24411 0.51893 0.25769 0.51851 0.22769 0.51853 0.22768 0.52027 0.24426 0.52026 0.24427 0.52008 0.24341 1.5908 -2.0755 -2.9553 3.9462 -76.0761 -107.8036 -119.0277 3.0274 4.4834 -12.6772 24.8930 -6.8344 -18.0586 3.0274 4.4834 -12.6772 32.8356 -6.3151 -16.8264 -7.2122 -5.6120 -5.5164 -11.0651 -11.0049 -7.9374 12.3626 -7703.8690 -758.7963 -664.8039 68.8041 114.5084 1.4984 -20.5614 0.2537 -25.1547 -1573.3940 -1689.5996 -233.5118 -97.4523 -0.4778 0.3266 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.142549 0.000000 1.392909 5.960514 0.000000 4.293056 3.953459 2.900159 0.000000 2.465783 6.223836 1.434257 2.483437 0.000000 2.465607 4.678920 1.435579 2.471636 2.450526 0.000000 3.738484 5.382958 2.460720 1.431348 1.399438 2.804052 0.000000 3.746099 3.508411 2.473252 1.431488 2.824826 1.399221 2.433377 0.000000 5.745079 3.579564 4.352429 1.455487 3.776039 3.840416 2.466413 2.574637 0.000000 6.809539 2.636714 5.430570 2.602671 5.062627 4.631095 3.818973 3.238747 1.390380 0.000000 8.221388 3.533763 6.831624 3.943327 6.306370 6.110246 4.967904 4.724504 2.533561 1.494396 0.000000 1.470061 8.435972 2.481585 5.193121 2.879321 3.810141 4.278756 4.954657 6.588247 7.790258 9.118509 0.000000 1.470786 7.327496 2.482973 5.187547 3.810916 2.879309 4.943249 4.278367 6.626950 7.506730 8.979081 2.542185 0.000000 8.701647 4.897183 7.317800 4.457241 6.545756 6.832582 5.153389 5.516074 3.024255 2.552430 1.424964 9.416956 9.626422 0.000000 9.311946 3.548110 7.940329 5.117435 7.550138 7.064713 6.254421 5.668512 3.796705 2.530979 1.424317 10.302673 9.938991 2.440377 0.000000 10.098111 5.939840 8.716684 5.860672 7.901875 8.237395 6.505664 6.910880 4.424053 3.844447 2.466567 10.776941 11.034870 1.409396 2.816220 0.000000 10.629767 4.889406 9.246789 6.378658 8.753255 8.432295 7.409701 7.034602 4.985683 3.832143 2.468511 11.560095 11.309821 2.819233 1.410377 2.438891 0.000000 10.993551 5.948301 9.600829 6.701681 8.917296 8.959738 7.527171 7.580974 5.248777 4.355724 2.861485 11.784582 11.818074 2.452588 2.450378 1.415196 1.413394 0.000000 6.846729 1.199113 5.551403 3.124925 5.552903 4.446089 4.533383 3.101727 2.467939 1.437981 2.482325 8.020792 7.270043 3.792700 2.857771 4.935728 4.261469 5.135568 0.000000 2.725691 7.291630 2.200432 3.459681 1.093212 3.453089 2.153393 3.917758 4.619741 5.966216 7.109509 2.535282 4.190534 7.184459 8.404080 8.485540 9.541453 9.587050 6.573071 0.000000 2.719467 4.810102 2.198345 3.447193 3.450972 1.093331 3.897139 2.146375 4.717268 5.307957 6.801580 4.183723 2.528231 7.650868 7.618328 9.041945 9.015768 9.662448 4.846694 4.375095 0.000000 4.616299 6.009279 3.446931 2.182601 2.153412 3.901854 1.097825 3.431741 2.648634 4.030532 4.908251 4.900275 5.915976 4.799848 6.267408 6.058564 7.277803 7.198042 5.021286 2.455980 4.994964 0.000000 4.607494 2.540067 3.447402 2.194299 3.916901 2.143412 3.436219 1.092407 2.849688 3.017259 4.487098 5.912180 4.879223 5.499915 5.205793 6.840657 6.607993 7.326739 2.413950 5.009965 2.434361 4.353269 0.000000 6.201318 4.585861 4.838788 2.139732 3.956561 4.609518 2.557194 3.485987 1.098893 2.101558 2.672034 6.835820 7.248023 2.622198 4.053892 3.958239 5.024005 4.995566 3.421603 4.592739 5.578405 2.258745 3.910451 0.000000 2.143689 8.636428 2.820147 5.239385 2.871793 4.179598 4.201089 5.183041 6.564822 7.813070 9.082191 1.108558 3.284519 9.329274 10.270904 10.654057 11.489123 11.671821 8.146734 2.332887 4.676567 4.683960 6.181672 6.709030 0.000000 2.109265 9.250764 3.385175 6.207846 3.963714 4.574816 5.361573 5.829706 7.626189 8.788491 10.147937 1.100905 2.574545 10.488321 11.301335 11.856154 12.582250 12.845373 8.925853 3.623390 4.731923 6.001166 6.715954 7.916453 1.786503 0.000000 2.143712 8.671359 2.817964 5.235557 2.870188 4.175900 4.198327 5.178790 6.559181 7.812075 9.071586 1.108574 3.284365 9.234477 10.329051 10.567645 11.537218 11.655114 8.166140 2.333890 4.672531 4.681669 6.176970 6.700341 1.794027 1.786673 0.000000 2.109873 8.422055 3.386186 6.204072 4.575604 3.963730 5.821011 5.362215 7.654375 8.579299 10.043331 2.574772 1.100968 10.646882 11.024909 12.053717 12.390105 12.871290 8.369588 4.739327 3.616483 6.724856 5.980187 8.218171 3.345795 2.130775 3.348770 0.000000 2.143781 6.976670 2.819310 5.227358 4.177188 2.869335 5.165635 4.194033 6.618217 7.386759 8.870035 3.285764 1.108194 9.636252 9.721967 11.033642 11.110204 11.717594 7.023028 4.679765 2.325979 6.177262 4.656095 7.317511 3.761988 3.349607 4.166475 1.786286 0.000000 2.144217 7.029505 2.821494 5.230442 4.179171 2.872314 5.168126 4.197245 6.619814 7.393852 8.867131 3.282439 1.108259 9.551692 9.791825 10.957387 11.168218 11.708681 7.054621 4.681182 2.328216 6.179504 4.659321 7.315803 4.164901 3.344056 3.757456 1.786693 1.793445 0.000000 8.121966 5.337359 6.767668 4.038680 5.861033 6.467871 4.484035 5.253108 2.740044 2.786765 2.192146 8.716044 9.151142 1.095436 3.441585 2.160892 3.913824 3.434400 4.167884 6.398859 7.373066 3.993039 5.439656 2.045695 8.624996 9.800166 8.447158 10.127725 9.263802 9.105002 0.000000 9.233285 2.844595 7.903676 5.235136 7.702845 6.881591 6.502803 5.518296 4.095541 2.736154 2.182477 10.332309 9.712126 3.436792 1.095800 3.911984 2.170311 3.438402 2.490254 8.634446 7.296770 6.685317 4.880712 4.593159 10.337927 11.280187 10.452276 10.808242 9.402141 9.536584 4.355125 0.000000 10.586597 6.952820 9.230222 6.460976 8.291987 8.889477 6.913146 7.618735 5.081351 4.720856 3.453961 11.144422 11.612937 2.170230 3.912077 1.095965 3.434391 2.180007 5.907702 8.760268 9.754895 6.319696 7.659085 4.429653 10.992326 12.235928 10.851638 12.596301 11.683818 11.558199 2.475749 5.007839 0.000000 11.473191 5.297639 10.104324 7.279832 9.692897 9.206515 8.375387 7.815261 5.933167 4.700913 3.454975 12.460941 12.072015 3.914900 2.170811 3.435426 1.095710 2.179647 4.882422 10.515562 9.709131 8.297493 7.283988 6.053095 12.396034 13.462387 12.484862 13.161852 11.808644 11.910403 5.009422 2.489162 4.345328 0.000000 12.065518 6.963469 10.673521 7.777105 9.952843 10.052281 8.557218 8.675304 6.322172 5.451164 3.956932 12.827038 12.907368 3.445372 3.444644 2.184121 2.183785 1.095449 6.200881 10.586245 10.757759 8.169886 8.417872 6.008645 12.693641 13.894940 12.675157 13.957307 12.809334 12.798683 4.335572 4.343728 2.516166 2.518478 0.000000 1.1653504 0.1386528 0.1245574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 211 211 212 212 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8957 LenP2D= 28883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.52D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.516952051414 -765.616354713468 -0.099402662055 -765.695414504916 -0.079059791447 -765.109265782186 0.586148722730 -765.728165317539 -0.618899535353 -765.792795953671 -0.064630636132 -765.794106332068 -0.001310378397 -765.794286565209 -0.000180233142 -765.794317462912 -0.000030897702 -765.794386209996 -0.000068747084 -765.794386195628 0.000000014368 -765.794386454570 -0.000000258942 -765.794386539751 -0.000000085181 -765.794386586318 -0.000000046567 -765.794386588106 -0.000000001787 -765.794386588356 -0.000000000251 -765.794386588387 -0.000000000031 -765.794386588399 -0.000000000011 -765.794386588 18 7.629547951105e+02 -4.241667524140e+03 1.481683240279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25871456e-01 -8.16577159e-01 -1.16270242e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006091403 -0.000848229 -0.001063854 0.022418294 0.044887882 0.063499288 0.039234634 0.002747496 0.004053186 -0.007107128 0.003051983 0.004747857 -0.009862799 0.016398799 -0.009677902 -0.008907194 -0.018544108 0.006933751 0.006003730 0.008413698 -0.004839921 0.006355871 -0.008583845 0.004444452 -0.011187792 -0.006607506 -0.009704284 0.012246640 -0.000137655 -0.000493622 0.021760165 0.002690358 0.004416663 0.001526036 0.001816527 -0.003850046 0.001014160 -0.001060747 0.004252281 -0.008006537 0.014474185 -0.011503710 -0.008083024 -0.015540958 0.009788081 -0.006533586 0.007800793 -0.007569992 -0.006662918 -0.009666830 0.004813864 -0.012985837 -0.001414926 -0.001952764 -0.020523107 -0.037690122 -0.053114844 0.005358262 0.002974142 -0.001209225 0.005298857 -0.001832902 0.002578914 -0.004291143 0.002927724 -0.002536560 -0.004337507 -0.002981741 0.002455540 -0.009319502 -0.003493358 -0.005085292 0.003052618 0.008690497 -0.008941268 0.004343317 -0.002801694 0.002326808 -0.004846469 0.004935644 0.001712003 0.004334826 0.003335357 -0.001474954 -0.003810706 -0.005595509 -0.002458726 0.002507050 -0.008290953 0.009590582 0.005080136 0.003479343 -0.000935418 0.005060993 -0.002066041 0.002976759 -0.003239218 0.004221705 -0.003885821 -0.003269846 -0.005048782 0.002665979 -0.006529873 -0.000640227 -0.000957806 0.063499288 0.012846211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.836123455644 -765.836146254688 -0.000022799044 -765.836146213793 0.000000040895 -765.836146290022 -0.000000076229 -765.836146333313 -0.000000043291 -765.836146337894 -0.000000004582 -765.836146338029 -0.000000000135 -765.836146338025 0.000000000004 -765.836146338032 -0.000000000007 -765.836146338 9 7.617481491233e+02 -4.196664424683e+03 1.459735232630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081689. IVT= 169136 IEndB= 169136 NGot= 939524096 MDV= 632987080 LenX= 632987080 LenY= 632937355 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.040972 -14.003184 -9.958244 -9.943609 -9.942395 -9.938648 -9.937237 -9.922808 -9.922481 -9.915165 -9.912570 -9.907681 -9.906723 -9.906261 -9.905830 -9.905181 -9.903821 -9.903512 -9.901131 -0.883199 -0.827497 -0.783698 -0.776158 -0.737346 -0.697647 -0.690102 -0.673395 -0.668358 -0.658705 -0.622272 -0.579647 -0.553852 -0.546659 -0.533336 -0.519339 -0.488987 -0.474019 -0.455302 -0.444961 -0.428686 -0.416119 -0.410317 -0.404214 -0.392260 -0.383976 -0.379925 -0.378233 -0.372181 -0.368903 -0.356616 -0.353070 -0.350016 -0.334444 -0.330586 -0.312189 -0.309688 -0.305014 -0.300244 -0.289849 -0.280123 -0.275412 -0.247678 -0.231357 -0.224319 -0.210536 -0.168596 -0.089817 -0.040160 -0.035813 -0.027087 -0.005507 -0.000567 0.057215 0.069738 0.069952 0.083110 0.089455 0.093354 0.102951 0.108826 0.120621 0.123061 0.128487 0.129312 0.131944 0.135030 0.142124 0.147485 0.151666 0.168542 0.172646 0.173360 0.184791 0.200081 0.203826 0.208862 0.214945 0.221824 0.229630 0.233722 0.238818 0.248873 0.256101 0.260321 0.270148 0.280970 0.282366 0.288578 0.300488 0.304719 0.313198 0.316039 0.318890 0.322476 0.329751 0.337923 0.341169 0.341591 0.349352 0.355066 0.358391 0.363092 0.366040 0.374624 0.375102 0.384769 0.392195 0.397032 0.402221 0.405234 0.412398 0.416635 0.421204 0.425769 0.435229 0.437376 0.442788 0.448032 0.456459 0.466036 0.471578 0.486733 0.495386 0.501978 0.508636 0.536923 0.549008 0.558312 0.562672 0.584204 0.598663 0.608440 0.620475 0.624871 0.629432 0.642578 0.654871 0.659278 0.668705 0.680715 0.697039 0.723947 0.750651 0.751220 0.766260 0.799332 0.823323 0.860821 0.872465 0.901091 0.918624 0.932830 0.947582 0.955022 0.962537 0.987646 1.003248 1.012267 1.040214 1.043331 1.047570 1.060652 1.067295 1.087765 1.092476 1.102379 1.119496 1.123622 1.141135 1.151584 1.191606 1.197079 1.220990 1.285362 1.294385 1.304114 1.335906 1.337845 1.390273 1.434343 1.471705 1.484540 1.551309 22.265991 22.414975 22.502615 22.512803 22.554486 22.556728 22.571436 22.578627 22.608599 22.632778 22.659843 22.686243 22.715124 22.751739 22.767362 22.787927 22.797016 31.515128 31.536048 22.047331 22.047771 15.956884 15.957750 15.957756 15.946638 15.954643 15.954678 15.953661 15.954367 15.954289 15.954173 15.953801 15.953966 15.955480 15.954681 15.955571 15.956157 15.954299 1.835002 2.162818 1.549011 1.505602 1.586088 1.611910 1.486883 1.599052 1.554086 1.644917 1.595979 1.543919 1.427744 1.486077 1.538218 1.499436 1.145566 1.115329 1.386116 1.353066 1.007174 1.402294 1.284275 1.231541 1.444924 1.203456 1.255130 0.997043 1.218934 1.337334 1.469672 1.182757 1.005204 1.110696 1.369378 1.169831 1.408630 1.437256 1.419627 1.821481 1.249137 1.562999 1.257850 1.135131 1.136147 1.321014 1.484448 1.492004 1.364866 1.373818 1.530563 1.832822 1.658735 1.461345 1.144923 1.745565 1.228459 1.107526 1.271786 1.625182 1.381427 1.287856 1.372172 1.319589 0.752086 1.624838 1.141957 1.236749 1.304020 1.171857 1.381328 1.404374 1.355105 1.251471 1.625473 1.564934 1.222054 1.424996 1.286411 1.475505 1.366139 1.026868 1.512104 1.317788 1.454449 1.477907 1.598227 1.354468 1.494059 1.305624 1.501247 1.264370 1.700046 1.879468 1.422368 1.583858 1.633796 1.861655 1.443410 1.410260 1.556329 1.739753 1.960328 1.598471 1.939704 1.728810 1.651731 1.584472 1.506362 1.823989 1.563597 1.901980 1.614195 1.651162 2.353410 2.349775 2.067869 1.666258 2.202287 1.817236 1.951599 1.647902 1.617776 1.930577 1.745604 1.880976 2.248064 1.813080 2.094633 2.272764 2.743018 2.183131 2.518148 2.141146 2.832775 3.067593 1.997377 2.042141 2.138812 1.827729 2.555768 2.170271 2.676611 2.321667 2.210060 2.402419 2.330739 2.999093 3.308138 3.156429 2.919915 2.850908 2.805959 2.911723 2.943654 2.849287 2.958981 2.890731 2.640866 2.942003 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.15908 0.83121 0.80946 0.70189 0.94582 1.11447 1.03161 0.07873 0.29556 0.17953 1.16041 0.82965 0.94695 0.77447 0.82388 0.92496 0.96473 0.22062 0.21056 0.19631 1.17442 0.81405 0.76674 0.33746 0.83207 0.84000 0.89060 -0.08405 0.06670 -0.04045 1.17431 0.81394 0.74982 0.41879 0.90047 0.84416 0.87617 -0.12703 0.01550 -0.16573 1.17430 0.81406 0.74280 0.55655 0.92309 0.84346 0.87292 0.06297 0.22310 0.16358 1.17431 0.81404 0.74509 0.54927 0.92493 0.83705 0.87362 0.06617 0.22005 0.17452 1.17441 0.81394 0.75189 0.57793 0.92986 0.80830 0.86306 0.13331 0.21314 0.18400 1.17438 0.81389 0.75203 0.59232 0.92839 0.80988 0.87064 0.04310 0.19346 0.15612 1.17440 0.81381 0.75152 0.61207 0.92124 0.80959 0.86629 0.01187 0.22389 0.19899 1.17427 0.81392 0.74531 0.42095 0.92116 0.85640 0.85351 -0.12936 0.10012 0.00938 1.17438 0.81384 0.75468 0.45171 0.89100 0.87801 0.82151 -0.12201 -0.12192 0.10326 1.17425 0.81439 0.73373 0.70664 0.90098 0.90712 0.87872 0.19348 0.17884 0.15598 1.17425 0.81439 0.73374 0.70755 0.90727 0.91288 0.86679 0.19803 0.18308 0.14757 1.17436 0.81402 0.74973 0.55596 0.92652 0.87788 0.81232 0.11134 0.15983 0.21286 1.17438 0.81400 0.75117 0.57010 0.91553 0.87884 0.81947 0.03136 0.19873 0.21584 1.17442 0.81412 0.75434 0.52853 0.91294 0.88023 0.81088 -0.00718 0.15703 0.21584 1.17441 0.81412 0.75498 0.52846 0.92501 0.87271 0.80708 0.06628 0.11943 0.17267 1.17442 0.81416 0.75505 0.53274 0.93389 0.86169 0.80694 0.14230 0.05864 0.16857 1.17461 0.81344 0.78539 0.38524 0.77777 0.85612 0.88583 0.26953 0.18721 0.17669 0.51780 0.24293 0.51746 0.24071 0.51665 0.26176 0.51365 0.23248 0.51772 0.26626 0.51045 0.25103 0.51308 0.26638 0.51044 0.25122 0.51314 0.26731 0.51038 0.24836 0.51039 0.24893 0.51818 0.26207 0.51417 0.23524 0.51638 0.25963 0.51596 0.25699 0.51588 0.25494 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.147375 -0.052521 0.402454 0.499612 -0.376838 -0.379056 -0.449826 -0.334213 -0.383652 0.234337 0.355536 -0.644151 -0.645560 -0.394831 -0.369419 -0.241151 -0.235158 -0.248389 -0.311831 0.239270 0.241829 0.221585 0.253868 0.216021 0.238519 0.220541 0.238341 0.219545 0.241260 0.240688 0.219751 0.250596 0.223988 0.227046 0.229183 0.00000 2.16835541e+00 1.10653903e+00 -1.19143832e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5114 2.8125 -3.0283 6.8889 -65.8005 -116.1177 -116.9750 -1.1356 4.2736 -2.5082 33.8306 -16.4866 -17.3439 -1.1356 4.2736 -2.5082 146.2391 84.9212 -25.1192 -8.4771 21.6679 -9.4738 19.3004 49.5253 -21.1177 -6.1530 -7686.4611 -754.8024 -842.3204 -121.3082 50.4132 -233.8820 310.8596 8.8533 320.8022 -1713.7512 -1759.0470 -286.4782 -66.9619 12.8273 -106.0958 0 -765.8361463 5.424E-9 1.848E-5 25.1522026,-12.2574037,-12.8947989,-0.8442642,3.1773388,-1.8647543 C01 [X(C17H16N2)] 2.1683554 1.106539 -1.1914383 @ 0.000034587 0.000062845 0.000036632 0.000002527 0.000004565 0.000002595 -0.000022163 -0.000006875 -0.000013018 -0.000026427 0.000022517 -0.000023152 0.000009045 -0.000008749 0.000002480 0.000011284 0.000003101 0.000005135 -0.000011959 0.000005245 0.000009644 0.000008908 -0.000002096 0.000010179 0.000048418 -0.000021906 0.000006704 -0.000041841 0.000015149 -0.000027960 0.000062447 -0.000039413 0.000041909 -0.000021103 -0.000064642 0.000004103 -0.000023964 0.000000469 -0.000030183 -0.000046556 0.000027685 -0.000033205 -0.000015975 0.000012239 -0.000007838 0.000024325 0.000002250 0.000001918 0.000001388 0.000005452 -0.000009793 -0.000014489 -0.000001650 0.000004711 -0.000004925 -0.000009124 0.000004729 -0.000003353 -0.000000278 0.000003552 0.000001192 -0.000004885 0.000000292 0.000003260 -0.000002924 -0.000004003 0.000001413 -0.000000598 0.000001434 -0.000006580 -0.000004515 -0.000001442 0.000004061 0.000000358 -0.000011014 0.000000417 0.000015419 0.000008047 0.000005717 0.000003230 -0.000008725 0.000001601 0.000002961 0.000007674 0.000008700 -0.000014019 0.000004428 -0.000004676 -0.000007338 -0.000003128 0.000006437 0.000008196 0.000011990 0.000001271 0.000000966 0.000005812 0.000004594 -0.000000356 -0.000003919 0.000000982 0.000001544 0.000006106 0.000001436 -0.000004826 -0.000002696 232.19529999999992 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000136949 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H16N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2727.inp" -scrdir="/scratch/" chk=000136949-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000033 0.105313 0.029308 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.007168e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.3448836373 222 520 222 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.142549 0.000000 1.392909 5.960514 0.000000 4.293056 3.953460 2.900159 0.000000 2.465783 6.223836 1.434256 2.483436 0.000000 2.465606 4.678920 1.435580 2.471636 2.450526 0.000000 3.738484 5.382959 2.460721 1.431347 1.399438 2.804052 0.000000 3.746099 3.508411 2.473252 1.431488 2.824826 1.399221 2.433377 0.000000 5.745078 3.579564 4.352429 1.455487 3.776038 3.840416 2.466412 2.574637 0.000000 6.809538 2.636714 5.430570 2.602671 5.062627 4.631095 3.818972 3.238747 1.390380 0.000000 8.221388 3.533763 6.831624 3.943328 6.306370 6.110246 4.967904 4.724505 2.533561 1.494397 0.000000 1.470061 8.435972 2.481585 5.193121 2.879321 3.810141 4.278757 4.954657 6.588247 7.790258 9.118510 0.000000 1.470786 7.327496 2.482974 5.187547 3.810916 2.879309 4.943249 4.278367 6.626950 7.506730 8.979081 2.542185 0.000000 8.701646 4.897183 7.317799 4.457240 6.545756 6.832581 5.153388 5.516073 3.024254 2.552429 1.424963 9.416956 9.626422 0.000000 9.311946 3.548110 7.940329 5.117436 7.550138 7.064713 6.254421 5.668512 3.796705 2.530979 1.424318 10.302674 9.938991 2.440377 0.000000 10.098111 5.939840 8.716684 5.860672 7.901876 8.237396 6.505664 6.910881 4.424053 3.844447 2.466568 10.776942 11.034870 1.409396 2.816220 0.000000 10.629767 4.889405 9.246789 6.378659 8.753255 8.432295 7.409701 7.034602 4.985684 3.832143 2.468511 11.560096 11.309821 2.819234 1.410377 2.438892 0.000000 10.993551 5.948301 9.600829 6.701681 8.917296 8.959738 7.527171 7.580975 5.248777 4.355725 2.861485 11.784582 11.818075 2.452589 2.450378 1.415196 1.413394 0.000000 6.846729 1.199113 5.551404 3.124926 5.552903 4.446089 4.533383 3.101728 2.467939 1.437981 2.482325 8.020793 7.270043 3.792699 2.857771 4.935729 4.261469 5.135568 0.000000 2.725691 7.291630 2.200432 3.459681 1.093213 3.453089 2.153394 3.917758 4.619741 5.966216 7.109509 2.535282 4.190534 7.184458 8.404080 8.485540 9.541453 9.587050 6.573071 0.000000 2.719467 4.810101 2.198346 3.447193 3.450972 1.093332 3.897140 2.146375 4.717268 5.307956 6.801580 4.183723 2.528231 7.650867 7.618328 9.041945 9.015767 9.662448 4.846694 4.375095 0.000000 4.616298 6.009279 3.446931 2.182601 2.153412 3.901854 1.097825 3.431741 2.648634 4.030532 4.908251 4.900275 5.915976 4.799848 6.267408 6.058564 7.277803 7.198043 5.021286 2.455980 4.994964 0.000000 4.607494 2.540067 3.447402 2.194299 3.916900 2.143412 3.436219 1.092406 2.849687 3.017259 4.487098 5.912180 4.879223 5.499914 5.205793 6.840657 6.607992 7.326738 2.413950 5.009965 2.434361 4.353269 0.000000 6.201318 4.585861 4.838788 2.139732 3.956561 4.609518 2.557194 3.485987 1.098893 2.101558 2.672034 6.835820 7.248023 2.622198 4.053892 3.958239 5.024006 4.995566 3.421603 4.592739 5.578405 2.258745 3.910450 0.000000 2.143689 8.636429 2.820146 5.239384 2.871793 4.179598 4.201089 5.183041 6.564821 7.813070 9.082191 1.108558 3.284520 9.329273 10.270904 10.654058 11.489123 11.671821 8.146735 2.332886 4.676568 4.683959 6.181672 6.709030 0.000000 2.109265 9.250764 3.385175 6.207846 3.963714 4.574817 5.361573 5.829706 7.626189 8.788491 10.147938 1.100905 2.574545 10.488321 11.301335 11.856155 12.582250 12.845373 8.925854 3.623391 4.731924 6.001166 6.715954 7.916453 1.786504 0.000000 2.143712 8.671360 2.817963 5.235556 2.870188 4.175900 4.198327 5.178790 6.559181 7.812074 9.071585 1.108574 3.284365 9.234477 10.329051 10.567645 11.537218 11.655114 8.166140 2.333890 4.672532 4.681668 6.176970 6.700341 1.794027 1.786673 0.000000 2.109874 8.422056 3.386186 6.204072 4.575604 3.963730 5.821011 5.362215 7.654375 8.579299 10.043331 2.574772 1.100968 10.646882 11.024910 12.053718 12.390105 12.871290 8.369588 4.739328 3.616483 6.724856 5.980188 8.218171 3.345795 2.130775 3.348770 0.000000 2.143781 6.976670 2.819310 5.227358 4.177188 2.869335 5.165635 4.194033 6.618216 7.386758 8.870035 3.285764 1.108194 9.636251 9.721967 11.033642 11.110204 11.717594 7.023028 4.679765 2.325980 6.177262 4.656095 7.317511 3.761988 3.349607 4.166476 1.786287 0.000000 2.144217 7.029506 2.821494 5.230442 4.179171 2.872314 5.168126 4.197245 6.619813 7.393852 8.867131 3.282439 1.108259 9.551692 9.791825 10.957387 11.168218 11.708681 7.054622 4.681182 2.328217 6.179504 4.659321 7.315803 4.164901 3.344056 3.757456 1.786693 1.793445 0.000000 8.121966 5.337359 6.767668 4.038680 5.861033 6.467871 4.484035 5.253109 2.740044 2.786765 2.192146 8.716045 9.151142 1.095435 3.441584 2.160892 3.913824 3.434400 4.167884 6.398860 7.373066 3.993040 5.439656 2.045695 8.624996 9.800167 8.447158 10.127726 9.263802 9.105003 0.000000 9.233285 2.844594 7.903676 5.235137 7.702845 6.881591 6.502803 5.518295 4.095541 2.736154 2.182477 10.332309 9.712126 3.436791 1.095800 3.911984 2.170311 3.438402 2.490254 8.634446 7.296770 6.685317 4.880712 4.593158 10.337927 11.280187 10.452275 10.808242 9.402141 9.536584 4.355125 0.000000 10.586597 6.952819 9.230222 6.460975 8.291987 8.889477 6.913145 7.618735 5.081351 4.720855 3.453960 11.144423 11.612937 2.170230 3.912077 1.095965 3.434391 2.180007 5.907702 8.760268 9.754895 6.319696 7.659085 4.429653 10.992326 12.235928 10.851638 12.596301 11.683818 11.558199 2.475748 5.007839 0.000000 11.473191 5.297639 10.104324 7.279832 9.692897 9.206514 8.375387 7.815261 5.933167 4.700913 3.454975 12.460941 12.072015 3.914900 2.170811 3.435426 1.095710 2.179647 4.882422 10.515562 9.709130 8.297493 7.283988 6.053095 12.396034 13.462387 12.484861 13.161852 11.808644 11.910403 5.009422 2.489162 4.345328 0.000000 12.065518 6.963469 10.673521 7.777106 9.952843 10.052281 8.557218 8.675305 6.322172 5.451165 3.956932 12.827039 12.907368 3.445372 3.444644 2.184121 2.183785 1.095449 6.200881 10.586245 10.757759 8.169886 8.417872 6.008645 12.693641 13.894941 12.675157 13.957307 12.809334 12.798683 4.335572 4.343728 2.516167 2.518478 0.000000 C17H16N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:12,13,18,16,17,14,15,7,8,5,6,9,19,4,11,10,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,17.3,18.1/rA:35NN1C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C2HHHHHHHHHHHHHHHH/rB:;s1;;s3;s3;s4s5;s4s6;s4;s9;s10;s1;s1;s11;s11;s14;s15;s16s17;s2s10;s5;s6;s7;s8;s9;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1653503 0.1386528 0.1245574 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10731 NPrTT= 55062 LenC2= 8957 LenP2D= 28883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.52D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -765.585339394990 -765.650993330874 -0.065653935884 -765.731935003878 -0.080941673004 -765.366098436656 0.365836567222 -765.802211131711 -0.436112695055 -765.833478828307 -0.031267696596 -765.835726010027 -0.002247181720 -765.836063295456 -0.000337285428 -765.836080955651 -0.000017660195 -765.836086601074 -0.000005645424 -765.836150524290 -0.000063923216 -765.836150012471 0.000000511819 -765.836150781984 -0.000000769513 -765.836150863698 -0.000000081714 -765.836150937081 -0.000000073383 -765.836150940140 -0.000000003059 -765.836150940311 -0.000000000171 -765.836150940315 -0.000000000004 -765.836150940298 0.000000000017 -765.836150940 19 7.617481021746e+02 -4.196664243219e+03 1.459735106467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 402653184 MDV= 96115800 LenX= 96115800 LenY= 96066075 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923002. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 2.29D+03 4.44D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 4.69D+02 4.66D+00. 105 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.37D+00 1.52D-01. 105 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.35D-03 4.58D-03. 74 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.34D-07 7.80D-05. 10 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.89D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 2.69D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 506 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 256.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.239 10.191 200.665 -1.843 -3.055 89.057 959.789 64.673 454.020 -4.230 -8.170 138.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2217.300S 2017-07-10T14:37:41.000+02:00 -14.04098 -14.00319 -9.95823 -9.94361 -9.94239 -9.93865 -9.93724 -9.92280 -9.92248 -9.91517 -9.91258 -9.90768 -9.90673 -9.90627 -9.90583 -9.90518 -9.90382 -9.90351 -9.90113 -0.88320 -0.82750 -0.78370 -0.77616 -0.73735 -0.69765 -0.69010 -0.67339 -0.66836 -0.65870 -0.62227 -0.57965 -0.55385 -0.54666 -0.53334 -0.51934 -0.48899 -0.47403 -0.45530 -0.44496 -0.42869 -0.41612 -0.41032 -0.40421 -0.39226 -0.38398 -0.37992 -0.37823 -0.37218 -0.36890 -0.35662 -0.35307 -0.35002 -0.33445 -0.33059 -0.31219 -0.30969 -0.30502 -0.30024 -0.28985 -0.28012 -0.27541 -0.24768 -0.23136 -0.22432 -0.21054 -0.16860 -0.08982 -0.04016 -0.03581 -0.02709 -0.00551 -0.00057 0.05721 0.06974 0.06995 0.08311 0.08944 0.09335 0.10295 0.10882 0.12060 0.12304 0.12848 0.12921 0.13194 0.13503 0.14212 0.14749 0.15167 0.16854 0.17265 0.17334 0.18479 0.20008 0.20382 0.20884 0.21492 0.22183 0.22963 0.23372 0.23879 0.24888 0.25610 0.26032 0.27016 0.28096 0.28238 0.28859 0.30048 0.30472 0.31324 0.31608 0.31891 0.32247 0.32976 0.33791 0.34116 0.34159 0.34939 0.35507 0.35842 0.36310 0.36604 0.37464 0.37511 0.38478 0.39225 0.39706 0.40224 0.40523 0.41238 0.41666 0.42124 0.42579 0.43522 0.43737 0.44281 0.44805 0.45647 0.46606 0.47160 0.48675 0.49539 0.50200 0.50865 0.53693 0.54906 0.55831 0.56268 0.58423 0.59866 0.60846 0.62050 0.62489 0.62944 0.64258 0.65482 0.65926 0.66878 0.68069 0.69707 0.72395 0.75066 0.75124 0.76630 0.79936 0.82334 0.86085 0.87246 0.90110 0.91862 0.93283 0.94758 0.95503 0.96253 0.98767 1.00324 1.01227 1.04023 1.04328 1.04754 1.06064 1.06729 1.08779 1.09248 1.10240 1.11952 1.12364 1.14114 1.15161 1.19160 1.19707 1.22099 1.28534 1.29437 1.30413 1.33587 1.33785 1.39025 1.43435 1.47171 1.48457 1.55133 22.26599 22.41498 22.50262 22.51280 22.55449 22.55673 22.57143 22.57863 22.60860 22.63278 22.65984 22.68625 22.71513 22.75173 22.76736 22.78793 22.79702 31.51513 31.53604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.147458 -0.052526 0.402781 0.499598 -0.376878 -0.379099 -0.449827 -0.334268 -0.383686 0.234371 0.355632 -0.644259 -0.645517 -0.394877 -0.369454 -0.241118 -0.235195 -0.248411 -0.311827 0.239242 0.241838 0.221581 0.253893 0.216031 0.238528 0.220562 0.238331 0.219537 0.241229 0.240653 0.219768 0.250586 0.223961 0.227073 0.229205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C C C C C C C C C C C -0.147458 -0.052526 0.402781 0.499598 -0.137636 -0.137261 -0.228246 -0.080375 -0.167655 0.234371 0.355632 0.053162 0.055902 -0.175108 -0.118868 -0.017157 -0.008122 -0.019206 -0.311827 0.00000 -2.22082539e+00 -1.55234206e+00 -5.52123240e-02 4.80238609e+02 1.01913792e+01 2.00664544e+02 -1.84266113e+00 -3.05530729e+00 8.90567081e+01 -9.6886 -3.4774 -0.0006 -0.0005 0.0007 4.5840 22.3428 31.4711 43.8075 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2940 31.4611 43.8019 69.6087 76.8594 100.8227 119.0703 140.3972 156.7061 180.4418 194.1070 215.8360 255.5189 287.5132 314.8194 370.4341 388.4676 393.6067 403.2791 425.6451 466.9089 478.5565 490.4473 530.8778 541.3933 616.3541 627.6908 645.4172 656.2371 694.5694 719.8697 742.7537 770.6956 774.0985 804.6769 825.0165 828.0893 844.4343 913.7643 918.7080 941.3455 957.4173 972.0465 974.3554 986.3416 989.5855 993.3528 997.7401 1034.1944 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